tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate

C42H58N4O7 — CID 162533891

IUPACtert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1
InChIKeyNIGMMVIMHIUFKZ-NGGBVGMDSA-N
MW730.95 g/mol
LogP5.33
Rot. Bonds19

About tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 162533891) has the molecular formula C42H58N4O7 and a molecular weight of 730.95 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID162533891
Molecular FormulaC42H58N4O7
Molecular Weight730.95 g/mol
Exact Mass730.43
IUPAC Nametert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1
InChIKeyNIGMMVIMHIUFKZ-NGGBVGMDSA-N
XLogP5.33
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 3010367
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-2-[[2-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)acetyl]amino]-4-methylpentanamide
CID 91416507
6-chloro-N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 11549500
N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
CID 21148852
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792572
(2S)-N-[(4S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2-hydroxytriazinan-1-yl)-3-methylbutanamide
CID 143969928
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244
benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123366231
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (CID 162533891) is tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is Cc1cccc(C)c1OCC(=O)N[C@H](Cc1ccccc1)CC(O)[C@@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is NIGMMVIMHIUFKZ-NGGBVGMDSA-N. The full InChI is InChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35?,36?/m1/s1.
What are the key properties of tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 730.95 g/mol, XLogP of 5.33, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[[(2R,5R)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 162533891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).